1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid

C29H60NO6P — CID 57258851

IUPAC1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(C)CN)OC(=O)CCC
InChIInChI=1S/C29H60NO6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-25-28(36-29(31)22-5-2)26-35-37(32,33)27(3)24-30/h27-28H,4-26,30H2,1-3H3,(H,32,33)
InChIKeyXIKOVCOJOYHGJZ-UHFFFAOYSA-N
MW549.77 g/mol
LogP7.92
Rot. Bonds28

About 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid

1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid (PubChem CID 57258851) has the molecular formula C29H60NO6P and a molecular weight of 549.77 g/mol. Its IUPAC name is 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid
PubChem CID57258851
Molecular FormulaC29H60NO6P
Molecular Weight549.77 g/mol
Exact Mass549.42
IUPAC Name1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(C)CN)OC(=O)CCC
InChIInChI=1S/C29H60NO6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-25-28(36-29(31)22-5-2)26-35-37(32,33)27(3)24-30/h27-28H,4-26,30H2,1-3H3,(H,32,33)
InChIKeyXIKOVCOJOYHGJZ-UHFFFAOYSA-N
XLogP7.92
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.77
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid
CID 57170263
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
CID 138217230
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 87560958

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid?
The IUPAC name of 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid (CID 57258851) is 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid.
What is the SMILES notation for 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid?
The canonical SMILES for 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(C)CN)OC(=O)CCC.
What is the InChIKey of 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid?
The InChIKey is XIKOVCOJOYHGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60NO6P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-25-28(36-29(31)22-5-2)26-35-37(32,33)27(3)24-30/h27-28H,4-26,30H2,1-3H3,(H,32,33).
What are the key properties of 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid?
1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid has a molecular weight of 549.77 g/mol, XLogP of 7.92, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 57258851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).